Interaction

curated

Interaction Scheme

Molecule

9
cyclohepta-2,4,6-trien-1-ylium

c = 0.0 — 205.02 µM

Host

Ta4
per-Butyl Oxatub[4]arene

c = 160.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 7.20⋅104 ± 230.0 M-1
Kd =
logKa = 4.86 ± 0.0
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -27.73 ± 0.01 -6.63 ± 0.0
ΔH = -9.4 ± 0.94 -2.25 ± 0.22
-TΔS = -18.4 ± 1.84 -4.4 ± 0.44
J mol-1 K-1 cal mol-1 K-1
ΔS = 61.7 ± 6.2 14.7 ± 1.5
Comment
Counter ion is hexafluorophosphate anion.
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: Nano ITC LV
VCell = 190.0 𝜇L
VSyringe = 50.0 𝜇L
cmolecule = 1000.0 𝜇M    syringe
cpartner = 160.0 𝜇M    cell
Ninjection = 25
Vinjection = 1.96 𝜇L
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents acetonitrile 50.0 %
1,2-dichloroethane 50.0 %
Please find here information about the dataset this interaction is part of.
Citation:

W. Jiang, L. Yang, F. Jia, D. Li, H. Wang, SupraBank 2024, Oxatub[4]arene: a molecular “transformer” capable of hosting a wide range of organic cations (dataset). https://doi.org/10.34804/supra.20230630477

Link: https://doi.org/10.34804/supra.20230630477
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

F. Jia, H.-Y. Wang, D.-H. Li, L.-P. Yang, W. Jiang, Chem. Commun. 2016, 52, 5666–5669.

Link: https://doi.org/10.1039/c6cc01052k
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of cyclohepta-2,4,6-trien-1-ylium (0.0002777777777777778 M) and per-Butyl Oxatub[4]arene (0 — 0.0005555555555555556 M).